CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109859_p0_t1 (10625)

Formula C₂₂H₂₉N₂O₄S₂

MW 449.6

InChIKey WUMKALQDEANXAK-LPSLVBMPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 15

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 2.62

PSA 141.7

MR 126.639

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.29599

PM7_Total_Energy_ev -4994.62596

PM7_Electronic_Energy_ev -48222.36253

PM7_Dipole_Debye 9.09843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.514

PM7_LUMO_Energy_ev -3.398

PM7_COSMO_Area_square_ang 379.37

PM7_COSMO_Volue_cubic_ang 537.73

PM7_Electron_Affinity_ev 3.398

PM7_Ionization_Energy_ev 11.514

PM7_Energy_Gap_ev 8.116

PM7_Global_Hardness_ev 4.058

PM7_Global_Softness_ev 0.2464268112370626

PM7_Chemical_Potential_ev -7.456

PM7_Electronigativity_ev 7.456

PM7_Back_Donation_Energy_ev -1.0145

PM7_Electrophilicity_ev 6.849671759487432

OPENEYE_Name 2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-[3-[2-(2-phenoxyethoxy)ethylsulfanyl]propyl]ammonium

SMILES c1ccc(cc1)OCCOCCSCCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O

Canonical_SMILES O=c1[nH]c2c(s1)c(ccc2O)CC[NH2+]CCCSCCOCCOc1ccccc1

InChI 1/C22H28N2O4S2/c25-19-8-7-17(21-20(19)24-22(26)30-21)9-11-23-10-4-15-29-16-14-27-12-13-28-18-5-2-1-3-6-18/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)/p+1/fC22H29N2O4S2/h23-24H/q+1

InChI_3D 1S/C22H28N2O4S2/c25-19-8-7-17(21-20(19)24-22(26)30-21)9-11-23-10-4-15-29-16-14-27-12-13-28-18-5-2-1-3-6-18/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)/p+1

AuxInfo 1/1/N:1,2,3,15,5,6,4,7,14,17,16,19,18,20,21,22,8,10,11,9,12,13,24,23,26,25,28,27,30,29/E:(2,3)(5,6)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNN+OOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s8;;s14;s15;;s18;;s15;s20;s9s13;s16s17;d13;s11;s10s18;s19s20;s12s13;s21s22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s26;/rC:3.4751,16.019,0;3.478,15.019,0;2.6105,16.5215,0;0,1.0058,0;2.6075,14.5164,0;1.74,16.0189,0;;.868,1.5138,0;1.736,-.0012,0;1.734,15.0138,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,2.5138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;.868,13.5138,0;.868,12.5138,0;.868,10.5138,0;.868,7.5138,0;.868,9.5138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;.8675,-1.4978,0;.868,14.5138,0;.868,11.5138,0;2.6938,1.3169,0;.868,8.5138,0;3.9081,16.269,0;3.9114,14.7696,0;2.6112,17.0215,0;-.4337,1.2545,0;2.6089,14.0164,0;1.3077,16.2702,0;-.4327,-.2506,0;.368,2.5138,0;1.368,2.5138,0;.368,6.5138,0;1.368,6.5138,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;.368,13.5138,0;1.368,13.5138,0;1.368,12.5138,0;.368,12.5138,0;.368,10.5138,0;1.368,10.5138,0;.368,7.5138,0;1.368,7.5138,0;1.368,9.5138,0;.368,9.5138,0;2.8483,-.788,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;

Duplicates CHEMBL109859_p0_t1;CHEMBL109859_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109859_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109859_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109859_p0_t1.sdf

Formula	C₂₂H₂₉N₂O₄S₂
MW	449.6
InChIKey	WUMKALQDEANXAK-LPSLVBMPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	15
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	2.62
PSA	141.7
MR	126.639
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.29599
PM7_Total_Energy_ev	-4994.62596
PM7_Electronic_Energy_ev	-48222.36253
PM7_Dipole_Debye	9.09843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.514
PM7_LUMO_Energy_ev	-3.398
PM7_COSMO_Area_square_ang	379.37
PM7_COSMO_Volue_cubic_ang	537.73
PM7_Electron_Affinity_ev	3.398
PM7_Ionization_Energy_ev	11.514
PM7_Energy_Gap_ev	8.116
PM7_Global_Hardness_ev	4.058
PM7_Global_Softness_ev	0.2464268112370626
PM7_Chemical_Potential_ev	-7.456
PM7_Electronigativity_ev	7.456
PM7_Back_Donation_Energy_ev	-1.0145
PM7_Electrophilicity_ev	6.849671759487432
OPENEYE_Name	2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-[3-[2-(2-phenoxyethoxy)ethylsulfanyl]propyl]ammonium
SMILES	c1ccc(cc1)OCCOCCSCCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O
Canonical_SMILES	O=c1[nH]c2c(s1)c(ccc2O)CC[NH2+]CCCSCCOCCOc1ccccc1
InChI	1/C22H28N2O4S2/c25-19-8-7-17(21-20(19)24-22(26)30-21)9-11-23-10-4-15-29-16-14-27-12-13-28-18-5-2-1-3-6-18/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)/p+1/fC22H29N2O4S2/h23-24H/q+1
InChI_3D	1S/C22H28N2O4S2/c25-19-8-7-17(21-20(19)24-22(26)30-21)9-11-23-10-4-15-29-16-14-27-12-13-28-18-5-2-1-3-6-18/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)/p+1
AuxInfo	1/1/N:1,2,3,15,5,6,4,7,14,17,16,19,18,20,21,22,8,10,11,9,12,13,24,23,26,25,28,27,30,29/E:(2,3)(5,6)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCNN+OOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s8;;s14;s15;;s18;;s15;s20;s9s13;s16s17;d13;s11;s10s18;s19s20;s12s13;s21s22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s26;/rC:3.4751,16.019,0;3.478,15.019,0;2.6105,16.5215,0;0,1.0058,0;2.6075,14.5164,0;1.74,16.0189,0;;.868,1.5138,0;1.736,-.0012,0;1.734,15.0138,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,2.5138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;.868,13.5138,0;.868,12.5138,0;.868,10.5138,0;.868,7.5138,0;.868,9.5138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;.8675,-1.4978,0;.868,14.5138,0;.868,11.5138,0;2.6938,1.3169,0;.868,8.5138,0;3.9081,16.269,0;3.9114,14.7696,0;2.6112,17.0215,0;-.4337,1.2545,0;2.6089,14.0164,0;1.3077,16.2702,0;-.4327,-.2506,0;.368,2.5138,0;1.368,2.5138,0;.368,6.5138,0;1.368,6.5138,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;.368,13.5138,0;1.368,13.5138,0;1.368,12.5138,0;.368,12.5138,0;.368,10.5138,0;1.368,10.5138,0;.368,7.5138,0;1.368,7.5138,0;1.368,9.5138,0;.368,9.5138,0;2.8483,-.788,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;
Duplicates	CHEMBL109859_p0_t1;CHEMBL109859_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109859_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109859_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109859_p0_t1.sdf